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BioLiP

PDB CCD ID: JVX
Number of entries in BioLiP: 2
Chemical formula: C23 H30 Cl N3 O2
InChI: InChI=1S/C23H30ClN3O2/c1-22(2,3)17-9-11-18(12-10-17)27(19(28)14-24)20(16-8-7-13-25-15-16)21(29)26-23(4,5)6/h7-13,15,20H,14H2,1-6H3,(H,26,29)/t20-/m1/s1
InChIKey: RTMPWBZHQAQVCW-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(C)c1ccc(cc1)N(C(=O)CCl)C(c1cccnc1)C(=O)NC(C)(C)C
CACTVS 3.385CC(C)(C)NC(=O)[C@H](N(C(=O)CCl)c1ccc(cc1)C(C)(C)C)c2cccnc2
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC(C)(C)C)C(=O)CCl
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC(C)(C)C)C(=O)CCl
CACTVS 3.385CC(C)(C)NC(=O)[CH](N(C(=O)CCl)c1ccc(cc1)C(C)(C)C)c2cccnc2
Name:N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-2-chloroacetamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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